CID 3075821

128959-11-5

Structural Information

Molecular Formula
C16H19NO2S
SMILES
CC(CC1=CC=CC=C1SC2=CC(=C(C=C2)O)O)NC
InChI
InChI=1S/C16H19NO2S/c1-11(17-2)9-12-5-3-4-6-16(12)20-13-7-8-14(18)15(19)10-13/h3-8,10-11,17-19H,9H2,1-2H3
InChIKey
ILLAPBZUXFDMBV-UHFFFAOYSA-N
Compound name
4-[2-[2-(methylamino)propyl]phenyl]sulfanylbenzene-1,2-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

289.11365 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 290.12093 165.4
[M+Na]+ 312.10287 171.8
[M-H]- 288.10637 169.6
[M+NH4]+ 307.14747 180.1
[M+K]+ 328.07681 166.2
[M+H-H2O]+ 272.11091 158.3
[M+HCOO]- 334.11185 181.3
[M+CH3COO]- 348.12750 200.1
[M+Na-2H]- 310.08832 166.1
[M]+ 289.11310 166.4
[M]- 289.11420 166.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.